Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations

First-principles quantum Monte Carlo (QMC) techniques, such as variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC), are among the state-of-the-art numerical methods used to obtain highly accurate many-body wave functions. I will present recent improvements in a QMC code, TurboRVB: All-electron calculations in QMC are not as widely used as in DFT because the computational cost scales with Z^5.5−6.5, where Z is the atomic number. We have recently developed new algorithms to drastically decrease computational costs of all-electron DFT (suitable for QMC)[1], and all-electron lattice regularized diffusion monte Carlo (LRDMC)[2,3]. I will present basic ideas of the new algorithms and show several applications such as a binding energy calculation of the sodium dimer[1].

[1] K. Nakano, et al. J. Chem. Theory Comput. 15, 4044-4055 (2019).
[2] M. Casula, et al. Phys. Rev. Lett. 95, 100201 (2005).
[3] K. Nakano, et al. arXiv:1909.01589